2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C24H28IN5O — CID 110026806

IUPAC2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c(N2CCCC2)n1.I
InChIInChI=1S/C24H27N5O.HI/c1-18-12-13-19(23(27-18)29-14-5-6-15-29)17-26-24(25)28-20-8-7-11-22(16-20)30-21-9-3-2-4-10-21;/h2-4,7-13,16H,5-6,14-15,17H2,1H3,(H3,25,26,28);1H
InChIKeyBIWVGQFPTLPCIE-UHFFFAOYSA-N
MW529.43 g/mol
LogP5.33
Rot. Bonds6

About 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 110026806) has the molecular formula C24H28IN5O and a molecular weight of 529.43 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID110026806
Molecular FormulaC24H28IN5O
Molecular Weight529.43 g/mol
Exact Mass529.13
IUPAC Name2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c(N2CCCC2)n1.I
InChIInChI=1S/C24H27N5O.HI/c1-18-12-13-19(23(27-18)29-14-5-6-15-29)17-26-24(25)28-20-8-7-11-22(16-20)30-21-9-3-2-4-10-21;/h2-4,7-13,16H,5-6,14-15,17H2,1H3,(H3,25,26,28);1H
InChIKeyBIWVGQFPTLPCIE-UHFFFAOYSA-N
XLogP5.33
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 110026806) is 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is Cc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c(N2CCCC2)n1.I.
What is the InChIKey of 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is BIWVGQFPTLPCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.HI/c1-18-12-13-19(23(27-18)29-14-5-6-15-29)17-26-24(25)28-20-8-7-11-22(16-20)30-21-9-3-2-4-10-21;/h2-4,7-13,16H,5-6,14-15,17H2,1H3,(H3,25,26,28);1H.
What are the key properties of 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 529.43 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 110026806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).